[CP2K:2595] Re: Multipole decoupler

Laino Teodoro teodor... at gmail.com
Thu Feb 25 23:02:49 CET 2010


Dear Shihao,

please read more carefully that paper.
Regards,
Teo

On 25 Feb 2010, at 22:41, shihao wrote:

> Hi Teo,
>
> If my understanding is correct, the paper is quite general.  In
> principle, the multipole can be expanded to any orders, but there must
> be a maximum in cp2k.
>
> Could you give me some more clues?
>
> Thanks.
> Shihao
>
>
> On Feb 25, 4:22 pm, Laino Teodoro <teodor... at gmail.com> wrote:
>> Dear Shihao,
>>
>> all your questions are answered in the paper that presents this
>> implementation:http://dx.doi.org/10.1063/1.470314.
>> Regards,
>> Teo
>>
>> On 25 Feb 2010, at 21:07, shihao wrote:
>>
>>
>>
>>> Hi there,
>>
>>> I have some questions on the Multipole decoupler for QM/MM.  I
>>> couldn't find any information on the order of expansion in the  
>>> fitting
>>> process.  Is it expanded to quardrupole by default?  If so, is there
>>> any way to use a higher order?  Another question: did you use the
>>> multipoles of each QM molecule or the whole QM cell?
>>
>>> Thanks in advance.
>>
>>> Regards,
>>> Shihao
>>
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